1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide

C16H22BrNOS — CID 3046050

IUPAC1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide
SMILESBr.CCN(CC)CCCC(=O)c1csc2ccccc12
InChIInChI=1S/C16H21NOS.BrH/c1-3-17(4-2)11-7-9-15(18)14-12-19-16-10-6-5-8-13(14)16;/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3;1H
InChIKeyMXGLSGMLFBGDFQ-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.78
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide

1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide (PubChem CID 3046050) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide
PubChem CID3046050
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide
SMILESBr.CCN(CC)CCCC(=O)c1csc2ccccc12
InChIInChI=1S/C16H21NOS.BrH/c1-3-17(4-2)11-7-9-15(18)14-12-19-16-10-6-5-8-13(14)16;/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3;1H
InChIKeyMXGLSGMLFBGDFQ-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide (CID 3046050) is 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide is Br.CCN(CC)CCCC(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide?
The InChIKey is MXGLSGMLFBGDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS.BrH/c1-3-17(4-2)11-7-9-15(18)14-12-19-16-10-6-5-8-13(14)16;/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide?
1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide has a molecular weight of 356.33 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-4-(diethylamino)butan-1-one;hydrobromide is sourced from PubChem (CID 3046050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).